1-(1-Methylethyl) 3-boronobenzoate

C10H13BO4CAS 342002-80-6208.02 g/mol

Open in Covalent MOL file
OOBHOOH
Boronic acidEster

Properties

Molecular formula
C10H13BO4
Molar mass
208.02 g/mol
Exact mass
208.0907 Da
logP
-0.07Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
342002-80-6
SMILES
CC(C)OC(=O)c1cccc(B(O)O)c1
InChIKey
HXVODQWMURGQMP-UHFFFAOYSA-N
InChI
InChI=1S/C10H13BO4/c1-7(2)15-10(12)8-4-3-5-9(6-8)11(13)14/h3-7,13-14H,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • Benzoic acid, 3-borono-, 1-(1-methylethyl) ester
  • [3-(Isopropoxycarbonyl)phenyl]boronic acid
  • [3-[(Propan-2-yloxy)carbonyl]phenyl]boronic acid

Work with 1-(1-Methylethyl) 3-boronobenzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-(Methoxycarbonyl)benzeneboronic acid99769-19-467 % similar 1-(1,1-Dimethylethyl) 3-boronobenzoate220210-56-062 % similar (3-Ethoxycarbonylphenyl)boronic acid4334-87-662 % similar Isopropyl benzoate939-48-057 % similar 3-(Benzyloxycarbonyl)phenylboronic Acid (contains varying amounts of Anhydride)380430-52-456 % similar 3-Acetylphenylboronic acid204841-19-055 % similar 3-Carboxyphenylboronic acid25487-66-553 % similar 3-(Methylcarbamoyl)benzeneboronic acid832695-88-252 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Propyl 3-boronobenzoate850568-78-4 [4-(Propoxycarbonyl)phenyl]boronic acid91062-38-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook